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Compound Detail

CHEMBL2440354

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CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(C3CCCCC3)C2=O)cc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2440354
Phase Preclinical
Structure Type MOL
InChI Key GLRPANVQMBJWSA-GWPRTIGVSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

727.9
MW (Da)
2.19
ALogP
9
HBA
8
HBD
255.7
PSA (Ų)
0.04
QED
2
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H53N9O6S
MW 727.93
Aromatic Rings 1
Heavy Atoms 51
NP-Likeness -0.35

Activity Summary

IC50 1 meas. best 5.47
Ki 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.64 5.64 2300.0 1
Unchecked
CHEMBL612545
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2300.0 nM 5.64 Inhibition of Dengue virus NS2B-NS3 protease expressed in Escherichia coli BL 21... 24083834
Unchecked IC50 = 3400.0 nM 5.47 Inhibition of Dengue virus NS2B-NS3 protease expressed in Escherichia coli BL 21... 24083834

Literature References

PubMed DOI Target Context # Activities
24083834 10.1021/jm400828u Unchecked 6
24083834 10.1021/jm400828u ADMET 2
24083834 10.1021/jm400828u Prothrombin 1

Data from ChEMBL 36 via Core Engine